3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide

C24H20ClN7O2 — CID 176754385

IUPAC3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(C=O)cn4c(Cl)cnc34)c2)C1
InChIInChI=1S/C24H20ClN7O2/c1-26-18-8-24(9-18,10-21-30-28-14-31(21)2)16-4-3-5-17(7-16)29-23(34)19-6-15(13-33)12-32-20(25)11-27-22(19)32/h3-7,11-14,18H,8-10H2,2H3,(H,29,34)
InChIKeyHFPKHXJBRRVKBW-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.74
Rot. Bonds6

About 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide

3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 176754385) has the molecular formula C24H20ClN7O2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide
PubChem CID176754385
Molecular FormulaC24H20ClN7O2
Molecular Weight473.92 g/mol
Exact Mass473.14
IUPAC Name3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(C=O)cn4c(Cl)cnc34)c2)C1
InChIInChI=1S/C24H20ClN7O2/c1-26-18-8-24(9-18,10-21-30-28-14-31(21)2)16-4-3-5-17(7-16)29-23(34)19-6-15(13-33)12-32-20(25)11-27-22(19)32/h3-7,11-14,18H,8-10H2,2H3,(H,29,34)
InChIKeyHFPKHXJBRRVKBW-UHFFFAOYSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide
CID 176754425
3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline
CID 176754406
4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
CID 176754464
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]formamide
CID 169179205
N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-formyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 170948530
5-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 139349960
N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
CID 139361012
6-cyclopropyl-4-(difluoromethoxy)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 139349712
4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164869488
[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl] carbamate
CID 155190714
2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
CID 139350106
N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 166498588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide (CID 176754385) is 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide is [C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(C=O)cn4c(Cl)cnc34)c2)C1.
What is the InChIKey of 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is HFPKHXJBRRVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O2/c1-26-18-8-24(9-18,10-21-30-28-14-31(21)2)16-4-3-5-17(7-16)29-23(34)19-6-15(13-33)12-32-20(25)11-27-22(19)32/h3-7,11-14,18H,8-10H2,2H3,(H,29,34).
What are the key properties of 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide?
3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 473.92 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 176754385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).